7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione

C19H17N5O4 — CID 10992508

IUPAC7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
SMILESCOc1cc2c(cc1OC)C(c1cccc(N)c1)=Nn1c(n[nH]c(=O)c1=O)C2
InChIInChI=1S/C19H17N5O4/c1-27-14-7-11-8-16-21-22-18(25)19(26)24(16)23-17(13(11)9-15(14)28-2)10-4-3-5-12(20)6-10/h3-7,9H,8,20H2,1-2H3,(H,22,25)
InChIKeyGOLAALJGIFEBOE-UHFFFAOYSA-N
MW379.38 g/mol
LogP0.74
Rot. Bonds3

About 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione

7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione (PubChem CID 10992508) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione.

Molecular Properties

Compound Name7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
PubChem CID10992508
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
SMILESCOc1cc2c(cc1OC)C(c1cccc(N)c1)=Nn1c(n[nH]c(=O)c1=O)C2
InChIInChI=1S/C19H17N5O4/c1-27-14-7-11-8-16-21-22-18(25)19(26)24(16)23-17(13(11)9-15(14)28-2)10-4-3-5-12(20)6-10/h3-7,9H,8,20H2,1-2H3,(H,22,25)
InChIKeyGOLAALJGIFEBOE-UHFFFAOYSA-N
XLogP0.74
TPSA124.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
The IUPAC name of 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione (CID 10992508) is 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione.
What is the SMILES notation for 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
The canonical SMILES for 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione is COc1cc2c(cc1OC)C(c1cccc(N)c1)=Nn1c(n[nH]c(=O)c1=O)C2.
What is the InChIKey of 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
The InChIKey is GOLAALJGIFEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-27-14-7-11-8-16-21-22-18(25)19(26)24(16)23-17(13(11)9-15(14)28-2)10-4-3-5-12(20)6-10/h3-7,9H,8,20H2,1-2H3,(H,22,25).
What are the key properties of 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione?
7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione has a molecular weight of 379.38 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione is sourced from PubChem (CID 10992508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).